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Ag3Pm_194

Solved Structure

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Energy-R2 Fit

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Run Summary

FormulaAg3Pm
Crystal Systemhexagonal
Input SG194
Solved SG25
R20.9986
Chi20.0126
Rwp/Wr3.6564
Statusaccepted
Valid Structures72
Candidates783
Total Time40m 05.4s
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Search Details

Phase 1 SGs160
Phase 2 Pairs594
Refined Structures43
Refine Failures8
Reached maximum structure limit and Stop further generation.
Log Preview

ID 15-1: *  4   4   47 Pmmm           8.66 2r 1c 1a ,  vol=89.8 Å³ 0.636, -3.029, 0.056, 0.034
ID 16-3: *  4   4   47 Pmmm           8.66 2r 1c 1a ,  vol=89.8 Å³ 0.636, -3.028, 0.056, 0.087
ID 17-4: *  4   4   47 Pmmm           8.66 2r 1c 1a ,  vol=89.8 Å³ 0.636, -3.028, 0.056, 0.087
ID 18-5: *  4   4   47 Pmmm           8.66 2r 1c 1a ,  vol=89.8 Å³ 0.636, -3.029, 0.056, 0.034

[Pair 7/594] vol=89.8 Å³, spg=25, dims=   5.659     4.858     3.267: 1 WP choices.
WP #1: spg=25, count=7, dof=4, n_wps=4, wyckoff=[['1d', '1b', '1a'], ['1c']]
ID 19-1: *  4   7   25 Pmm2           8.66 1d 1b 1a 1c ,  vol=89.8 Å³ 0.948, -3.225, 0.012, 0.232 30.686,  0.904,  0.884, -11.1, 36.2s
ID 20-2: *  4   7   25 Pmm2           8.66 1d 1b 1a 1c ,  vol=89.8 Å³ 0.948, -3.228, 0.012, 0.032 71.489,  0.481,  4.798, -28.8, 18.7s
ID 21-3: *  4   7   25 Pmm2           8.66 1d 1b 1a 1c ,  vol=89.8 Å³ 0.948, -3.227, 0.012, 0.064 26.519,  0.929,  0.660, -9.3, 26.9s
ID 22-4: *  4   7   25 Pmm2           8.66 1d 1b 1a 1c ,  vol=89.8 Å³ 0.412, -3.093, 0.024, 0.158
ID 23-5: *  4   7   25 Pmm2           8.66 1d 1b 1a 1c ,  vol=89.8 Å³ 0.444, -2.578, 0.082, 0.000
ID 24-6: *  4   7   25 Pmm2           8.66 1d 1b 1a 1c ,  vol=89.8 Å³ 0.948, -3.227, 0.012, 0.064 28.936,  0.915,  0.786, -10.4, 29.8s
ID 25-7: *  4   7   25 Pmm2           8.66 1d 1b 1a 1c ,  vol=89.8 Å³ 0.948, -3.227, 0.012, 0.078 33.434,  0.887,  1.049, -12.3, 18.8s
ID 26-9: *  4   7   25 Pmm2           8.66 1d 1b 1a 1c ,  vol=89.8 Å³ 0.444, -2.578, 0.082, 0.000
ID 27-10: *  4   7   25 Pmm2           8.66 1d 1b 1a 1c ,  vol=89.8 Å³ 0.916, -3.206, 0.015, 0.193 28.459,  0.918,  0.760, -10.2, 55.9s
  Refinement failed; continuing search without refined metrics.
ID 28-11: *  4   7   25 Pmm2           8.66 1d 1b 1a 1c ,  vol=89.8 Å³ 0.916, -3.206, 0.015, 0.193 [refine-failed]
  Refinement failed; continuing search without refined metrics.
ID 29-12: *  4   7   25 Pmm2           8.66 1d 1b 1a 1c ,  vol=89.8 Å³ 0.896, -3.198, 0.016, 0.245 [refine-failed]

[Pair 8/594] vol=179.6 Å³, spg=193, dims=   6.534     4.858: 1 WP choices.
WP #1: spg=193, count=8, dof=1, n_wps=2, wyckoff=[['6g'], ['2b']]
ID 30-1: *  8   3  193 P63/mcm        8.66 6g 2b ,  vol=179.6 Å³ 0.271, -2.638, 0.042, 0.000
ID 31-3: *  8   3  193 P63/mcm        8.66 6g 2b ,  vol=179.6 Å³ 0.226, -2.800, 0.035, 0.055
ID 32-6: *  8   3  193 P63/mcm        8.66 6g 2b ,  vol=179.6 Å³ 0.226, -2.800, 0.035, 0.055

[Pair 9/594] vol=179.6 Å³, spg=182, dims=   6.534     4.858: 1 WP choices.
WP #1: spg=182, count=1, dof=1, n_wps=2, wyckoff=[['6g'], ['2d']]
ID 33-3: *  8   3  182 P6322          8.66 6g 2d ,  vol=179.6 Å³ 0.265, -3.004, 0.067, 0.092
ID 34-4: *  8   3  182 P6322          8.66 6g 2d ,  vol=179.6 Å³ 0.265, -3.004, 0.068, 0.079
ID 35-5: *  8   3  182 P6322          8.66 6g 2d ,  vol=179.6 Å³ 0.265, -3.004, 0.068, 0.079
ID 36-6: *  8   3  182 P6322          8.66 6g 2d ,  vol=179.6 Å³ 0.265, -3.004, 0.067, 0.092

[Pair 10/594] vol=89.8 Å³, spg=25, dims=   5.659     3.267     4.858: 1 WP choices.
WP #1: spg=25, count=7, dof=4, n_wps=4, wyckoff=[['1d', '1b', '1a'], ['1c']]
  Refinement failed; continuing search without refined metrics.
ID 37-1: *  4   7   25 Pmm2           8.66 1d 1b 1a 1c ,  vol=89.8 Å³ 0.882, -3.252, 0.009, 0.097 [refine-failed]
ID 38-2: *  4   7   25 Pmm2           8.66 1d 1b 1a 1c ,  vol=89.8 Å³ 0.388, -3.088, 0.024, 0.070
ID 39-3: *  4   7   25 Pmm2           8.66 1d 1b 1a 1c ,  vol=89.8 Å³ 0.948, -3.227, 0.012, 0.072 25.410,  0.934,  0.606, -8.9, 52.5s
  Refinement failed; continuing search without refined metrics.
ID 40-4: *  4   7   25 Pmm2           8.66 1d 1b 1a 1c ,  vol=89.8 Å³ 0.852, -3.254, 0.009, 0.099 [refine-failed]
  Refinement failed; continuing search without refined metrics.
ID 41-5: *  4   7   25 Pmm2           8.66 1d 1b 1a 1c ,  vol=89.8 Å³ 0.774, -3.253, 0.009, 0.074 [refine-failed]
ID 42-6: *  4   7   25 Pmm2           8.66 1d 1b 1a 1c ,  vol=89.8 Å³ 0.948, -3.228, 0.012, 0.000 25.092,  0.936,  0.591, -8.8, 41.6s
ID 43-7: *  4   7   25 Pmm2           8.66 1d 1b 1a 1c ,  vol=89.8 Å³ 0.896, -3.251, 0.009, 0.088 26.513,  0.929,  0.660, -9.3, 58.3s [best-energy-ok]
ID 44-8: *  4   7   25 Pmm2           8.66 1d 1b 1a 1c ,  vol=89.8 Å³ 0.785, -3.253, 0.009, 0.073 55.067,  0.692,  2.847, -21.6, 36.6s
  Refinement failed; continuing search without refined metrics.
ID 45-9: *  4   7   25 Pmm2           8.66 1d 1b 1a 1c ,  vol=89.8 Å³ 0.844, -3.254, 0.008, 0.040 [refine-failed]
ID 46-10: *  4   7   25 Pmm2           8.66 1d 1b 1a 1c ,  vol=89.8 Å³ 0.757, -3.252, 0.009, 0.093 51.793,  0.728,  2.518, -20.1, 36.3s
ID 47-11: *  4   7   25 Pmm2           8.66 1d 1b 1a 1c ,  vol=89.8 Å³ 0.757, -3.252, 0.009, 0.093 59.715,  0.638,  3.348, -23.6, 32.8s
  Refinement failed; continuing search without refined metrics.
ID 48-12: *  4   7   25 Pmm2           8.66 1d 1b 1a 1c ,  vol=89.8 Å³ 0.901, -3.250, 0.009, 0.090 [refine-failed]
ID 49-13: *  4   7   25 Pmm2           8.66 1d 1b 1a 1c ,  vol=89.8 Å³ 0.807, -3.254, 0.008, 0.049 51.579,  0.730,  2.498, -20.0, 29.0s
ID 50-14: *  4   7   25 Pmm2           8.66 1d 1b 1a 1c ,  vol=89.8 Å³ 0.802, -3.254, 0.009, 0.091 52.239,  0.723,  2.562, -20.3, 35.1s
  Refinement failed; continuing search without refined metrics.
ID 51-15: *  4   7   25 Pmm2           8.66 1d 1b 1a 1c ,  vol=89.8 Å³ 0.901, -3.250, 0.009, 0.090 [refine-failed]
ID 52-16: *  4   7   25 Pmm2           8.66 1d 1b 1a 1c ,  vol=89.8 Å³ 0.782, -3.253, 0.009, 0.056 50.957,  0.736,  2.438, -19.8, 57.2s
Metrics: Wr=26.5131, R2=0.9286, Chi2=0.6599, score=-9.3443, accepted=False, E=-3.2510, dE=0.0885

Final refinement results: Wr=26.5131, R2=0.9286, Chi2=0.6599
Best structure saved to 0510/cifs/Match_Ag3Pm_25.cif

[Pair 11/594] vol=89.8 Å³, spg=25, dims=   4.858     3.267     5.659: 1 WP choices.
WP #1: spg=25, count=7, dof=4, n_wps=4, wyckoff=[['1d', '1b', '1a'], ['1c']]
ID 53-1: *  4   7   25 Pmm2           8.66 1d 1b 1a 1c ,  vol=89.8 Å³ 0.990, -3.376, 0.002, 0.081  4.293,  0.998,  0.017, -0.2, 2.5s [best-energy-ok]
ID 54-2: *  4   7   25 Pmm2           8.66 1d 1b 1a 1c ,  vol=89.8 Å³ 0.990, -3.376, 0.002, 0.090  4.301,  0.998,  0.017, -0.2, 2.4s
ID 55-3: *  4   7   25 Pmm2           8.66 1d 1b 1a 1c ,  vol=89.8 Å³ 0.990, -3.376, 0.002, 0.091  4.294,  0.998,  0.017, -0.2, 2.6s
ID 56-4: *  4   7   25 Pmm2           8.66 1d 1b 1a 1c ,  vol=89.8 Å³ 0.990, -3.376, 0.002, 0.085  4.296,  0.998,  0.017, -0.2, 2.8s
ID 57-5: *  4   7   25 Pmm2           8.66 1d 1b 1a 1c ,  vol=89.8 Å³ 0.990, -3.376, 0.002, 0.087  4.292,  0.998,  0.017, -0.2, 2.7s [best-energy-ok]
ID 58-6: *  4   7   25 Pmm2           8.66 1d 1b 1a 1c ,  vol=89.8 Å³ 0.990, -3.376, 0.002, 0.099  3.658,  0.999,  0.013, 0.0, 2.0s [best-energy-ok]
ID 59-7: *  4   7   25 Pmm2           8.66 1d 1b 1a 1c ,  vol=89.8 Å³ 0.990, -3.376, 0.002, 0.080  3.664,  0.999,  0.013, 0.0, 2.8s
ID 60-8: *  4   7   25 Pmm2           8.66 1d 1b 1a 1c ,  vol=89.8 Å³ 0.990, -3.376, 0.002, 0.060  4.296,  0.998,  0.017, -0.2, 2.5s
ID 61-9: *  4   7   25 Pmm2           8.66 1d 1b 1a 1c ,  vol=89.8 Å³ 0.990, -3.376, 0.002, 0.081  4.293,  0.998,  0.017, -0.2, 2.6s
ID 62-10: *  4   7   25 Pmm2           8.66 1d 1b 1a 1c ,  vol=89.8 Å³ 0.990, -3.376, 0.002, 0.065  3.659,  0.999,  0.013, 0.0, 2.4s
ID 63-11: *  4   7   25 Pmm2           8.66 1d 1b 1a 1c ,  vol=89.8 Å³ 0.990, -3.376, 0.002, 0.065  4.285,  0.998,  0.017, -0.2, 2.9s
ID 64-12: *  4   7   25 Pmm2           8.66 1d 1b 1a 1c ,  vol=89.8 Å³ 0.990, -3.376, 0.002, 0.091  3.656,  0.999,  0.013, 0.0, 2.5s [best-energy-ok]
ID 65-13: *  4   7   25 Pmm2           8.66 1d 1b 1a 1c ,  vol=89.8 Å³ 0.990, -3.376, 0.002, 0.085  4.300,  0.998,  0.017, -0.2, 2.6s
ID 66-14: *  4   7   25 Pmm2           8.66 1d 1b 1a 1c ,  vol=89.8 Å³ 0.990, -3.376, 0.002, 0.097  3.664,  0.999,  0.013, 0.0, 2.8s
ID 67-15: *  4   7   25 Pmm2           8.66 1d 1b 1a 1c ,  vol=89.8 Å³ 0.990, -3.376, 0.002, 0.093  4.297,  0.998,  0.017, -0.2, 2.6s
ID 68-16: *  4   7   25 Pmm2           8.66 1d 1b 1a 1c ,  vol=89.8 Å³ 0.990, -3.377, 0.002, 0.046  3.668,  0.999,  0.013, 0.0, 3.0s
ID 69-17: *  4   7   25 Pmm2           8.66 1d 1b 1a 1c ,  vol=89.8 Å³ 0.990, -3.376, 0.002, 0.090  3.659,  0.999,  0.013, 0.0, 2.4s
ID 70-18: *  4   7   25 Pmm2           8.66 1d 1b 1a 1c ,  vol=89.8 Å³ 0.990, -3.376, 0.002, 0.097  3.663,  0.999,  0.013, 0.0, 3.8s
ID 71-19: *  4   7   25 Pmm2           8.66 1d 1b 1a 1c ,  vol=89.8 Å³ 0.990, -3.376, 0.002, 0.066  3.665,  0.999,  0.013, 0.0, 2.8s
ID 72-20: *  4   7   25 Pmm2           8.66 1d 1b 1a 1c ,  vol=89.8 Å³ 0.990, -3.376, 0.002, 0.097  3.663,  0.999,  0.013, 0.0, 2.6s
Metrics: Wr=3.6564, R2=0.9986, Chi2=0.0126, score=0.0329, accepted=True, E=-3.3762, dE=0.0004
Early stop: excellent solution found.

Final refinement results: Wr=3.6564, R2=0.9986, Chi2=0.0126
Best structure saved to 0510/cifs/Match_Ag3Pm_25.cif
Accepted solution: spg=25, Wr=3.6564, R2=0.9986, Chi2=0.0126, score=0.0329, E=-3.3762, dE=0.0004, 
Good fit found early: spg=25, R2=0.9986, Chi2=0.0126, dE_global=0.0004. Stopping search after pair 11/594 and 1 WP candidate(s).
Reached maximum structure limit and Stop further generation.
Timing breakdown:
  1) SPG + cell inference: 14m 28.1s
  2) Structure inference: 25m 37.4s
  Total: 40m 05.4s
Best solution: spg=25, Wr=3.6564, R2=0.9986, Chi2=0.0126, score=0.0329, E=-3.3762, dE=0.0004, 
Return best result in spg=25.
Best inferred-SG score observed: 0.0329